Details of the Drug

General Information of Drug (ID: DMSJGA9)

• Drug Name: MCL-448
• Synonyms: MCL-448; CHEMBL242968; BDBM50210550

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 339.5
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H29N3O
  IUPAC Name: [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]urea
  Canonical SMILES: C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)NC(=O)N)CC5CC5
  InChI: InChI=1S/C21H29N3O/c22-20(25)23-16-7-6-15-11-19-17-3-1-2-8-21(17,18(15)12-16)9-10-24(19)13-14-4-5-14/h6-7,12,14,17,19H,1-5,8-11,13H2,(H3,22,23,25)/t17-,19+,21+/m0/s1
  InChIKey: HEUGOTHWUMOSSR-FBBABVLZSA-N
• Cross-matching ID:
  PubChem CID: 44429062
  TTD ID: D0C7MP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

References

• [1] In-vitro investigation of oxazol and urea analogues of morphinan at opioid receptors. Bioorg Med Chem. 2007 Jun 15;15(12):4106-12.